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MMsINC code: MMs00511500

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O(CC(=O)Nc1ncccc1)c1cc(OCC(=O)Nc2ncccc2)ccc1

InChI:

InChI=1/C20H18N4O4/c25-19(23-17-8-1-3-10-21-17)13-27-15-6-5-7-16(12-15)28-14-20(26)24-18-9-2-4-11-22-18/h1-12H,13-14H2,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.732 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -3.58474	SlogP: 2.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0019263	Sterimol/B1: 2.36878	Sterimol/B2: 2.5524	Sterimol/B3: 4.39154
Sterimol/B4: 6.08582	Sterimol/L: 23.9552

Surface and Volume Properties
Accessible surface: 676.675	Positive charged surface: 437.739	Negative charged surface: 238.936	Volume: 352.5
Hydrophobic surface: 534.921	Hydrophilic surface: 141.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.